3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

C13H17NO4 — CID 82481168

IUPAC3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILESCc1cc2c(cc1C(C)(N)CC(=O)O)OCCO2
InChIInChI=1S/C13H17NO4/c1-8-5-10-11(18-4-3-17-10)6-9(8)13(2,14)7-12(15)16/h5-6H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyKLLXGFNVJLWNKO-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.41
Rot. Bonds3

About 3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid (PubChem CID 82481168) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
PubChem CID82481168
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILESCc1cc2c(cc1C(C)(N)CC(=O)O)OCCO2
InChIInChI=1S/C13H17NO4/c1-8-5-10-11(18-4-3-17-10)6-9(8)13(2,14)7-12(15)16/h5-6H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyKLLXGFNVJLWNKO-UHFFFAOYSA-N
XLogP1.41
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methoxy-o,alpha-dimethyl-L-tyrosine hydrochloride
CID 25102586
Methyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 3416224
(2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 716488
3-Methoxy-O,alpha-dimethyl-L-tyrosine
CID 195139
3-Amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 3536450
2-Amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 597182
3-Amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 602000
2-(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid hydrochloride
CID 12301557
Methyl 3-amino-3-(3,4-dimethoxyphenyl)propanoate hydrochloride
CID 16277031
Methyl (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate hydrochloride
CID 20847993
3-Amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid
CID 4536076

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The IUPAC name of 3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid (CID 82481168) is 3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid.
What is the SMILES notation for 3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The canonical SMILES for 3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid is Cc1cc2c(cc1C(C)(N)CC(=O)O)OCCO2.
What is the InChIKey of 3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The InChIKey is KLLXGFNVJLWNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-10-11(18-4-3-17-10)6-9(8)13(2,14)7-12(15)16/h5-6H,3-4,7,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid is sourced from PubChem (CID 82481168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).